dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate

C18H17BrN2O5 — CID 108899471

IUPACdimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)NCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrN2O5/c1-25-16(22)12-5-8-14(17(23)26-2)15(9-12)21-18(24)20-10-11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3,(H2,20,21,24)
InChIKeyZTCCCYNCCTWWCW-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.34
Rot. Bonds5

About dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate (PubChem CID 108899471) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate
PubChem CID108899471
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Namedimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)NCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrN2O5/c1-25-16(22)12-5-8-14(17(23)26-2)15(9-12)21-18(24)20-10-11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3,(H2,20,21,24)
InChIKeyZTCCCYNCCTWWCW-UHFFFAOYSA-N
XLogP3.34
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108895118
dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate
CID 108518223
methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate
CID 86994013
dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108884661
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108872954
dimethyl 2-[(2-naphthalen-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 7314091
dimethyl 2-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 51047543
ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen
CID 144718509
butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate (CID 108899471) is dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)NCc2ccc(Br)cc2)c1.
What is the InChIKey of dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate?
The InChIKey is ZTCCCYNCCTWWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-25-16(22)12-5-8-14(17(23)26-2)15(9-12)21-18(24)20-10-11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3,(H2,20,21,24).
What are the key properties of dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate has a molecular weight of 421.25 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108899471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).